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Volumn 254, Issue 2, 2007, Pages 211-218

Defects and threshold displacement energies in SrTiO3 perovskite using atomistic computer simulations

Author keywords

Computer simulation; Defect; Oxide; Perovskite; Threshold displacement energy

Indexed keywords

COMPUTER SIMULATION; CRYSTAL DEFECTS; CRYSTALLOGRAPHY; MOLECULAR DYNAMICS; OXIDES; OXYGEN; PROBABILITY DENSITY FUNCTION; STRONTIUM COMPOUNDS; THRESHOLD LOGIC;

EID: 33846460773     PISSN: 0168583X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.nimb.2006.11.069     Document Type: Article
Times cited : (72)

References (51)
  • 7
    • 0032065003 scopus 로고    scopus 로고
    • Effects of ionizing and displacive irradiation on several perovskite-structured oxides
    • Meldrum A., Boatner L.A., and Ewing R.C. Effects of ionizing and displacive irradiation on several perovskite-structured oxides. Nucl. Instr. and Meth. B 141 (1998) 347
    • (1998) Nucl. Instr. and Meth. B , vol.141 , pp. 347
    • Meldrum, A.1    Boatner, L.A.2    Ewing, R.C.3
  • 9
    • 28544450715 scopus 로고    scopus 로고
    • Applications of high energy ion beam techniques in environmental science: investigation associated with glass and ceramic waste forms
    • Thevusathan S., Shutthanandan V., and Zhang Y. Applications of high energy ion beam techniques in environmental science: investigation associated with glass and ceramic waste forms. J. Electron Spectrosc. Relat. Phenom. 150 (2006) 195
    • (2006) J. Electron Spectrosc. Relat. Phenom. , vol.150 , pp. 195
    • Thevusathan, S.1    Shutthanandan, V.2    Zhang, Y.3
  • 13
  • 14
    • 0034817523 scopus 로고    scopus 로고
    • Optical emission due to ionic displacements in alkaline earth titanates
    • Cooper R., Smith K.L., Colella M., Vance E.R., and Phillips M. Optical emission due to ionic displacements in alkaline earth titanates. J. Nucl. Mater. 289 (2001) 199
    • (2001) J. Nucl. Mater. , vol.289 , pp. 199
    • Cooper, R.1    Smith, K.L.2    Colella, M.3    Vance, E.R.4    Phillips, M.5
  • 15
    • 0042121362 scopus 로고    scopus 로고
    • Measured displacement energies of oxygen ions in titanates and zirconates
    • Smith K.L., Colella M., Cooper R., and Vance E.R. Measured displacement energies of oxygen ions in titanates and zirconates. J. Nucl. Mater. 321 (2003) 19
    • (2003) J. Nucl. Mater. , vol.321 , pp. 19
    • Smith, K.L.1    Colella, M.2    Cooper, R.3    Vance, E.R.4
  • 16
    • 33846425882 scopus 로고    scopus 로고
    • Cation and anion displacement energies in oxides
    • 10th International Ceramics Congress - Part A. Vincenzini P. (Ed), Techna, Faenza
    • Smith K.L., Zaluzec N.J., Cooper R., Colella M., and Vance E.R. Cation and anion displacement energies in oxides. 10th International Ceramics Congress - Part A. In: Vincenzini P. (Ed). Advances in Science and Technology 30 (2003), Techna, Faenza 15
    • (2003) Advances in Science and Technology , vol.30 , pp. 15
    • Smith, K.L.1    Zaluzec, N.J.2    Cooper, R.3    Colella, M.4    Vance, E.R.5
  • 21
    • 0024863842 scopus 로고
    • Non-stoichiometry in alkaline earth excess alkaline earth titanates
    • Udayakumar K.R., and Cormack A.N. Non-stoichiometry in alkaline earth excess alkaline earth titanates. J. Phys. Chem. Solids 50 1 (1989) 55
    • (1989) J. Phys. Chem. Solids , vol.50 , Issue.1 , pp. 55
    • Udayakumar, K.R.1    Cormack, A.N.2
  • 23
    • 0000961009 scopus 로고    scopus 로고
    • Point defect energies for strontium titanate: a pair-potentials study
    • Crawford J., and Jacobs P. Point defect energies for strontium titanate: a pair-potentials study. J. Solid State Chem. 144 (1999) 423
    • (1999) J. Solid State Chem. , vol.144 , pp. 423
    • Crawford, J.1    Jacobs, P.2
  • 30
    • 0036222754 scopus 로고    scopus 로고
    • Electrical properties of yttrium-doped strontium titanate under reducing conditions
    • Hui S., and Petric A. Electrical properties of yttrium-doped strontium titanate under reducing conditions. J. Electrochem. Soc. 149 1 (2002) J1
    • (2002) J. Electrochem. Soc. , vol.149 , Issue.1
    • Hui, S.1    Petric, A.2
  • 33
    • 0037349312 scopus 로고    scopus 로고
    • Modelling of defects and surfaces in perovskite ferroelectrics
    • Borstel G., Eglitis R.I., Kotomin E.A., and Heifets E. Modelling of defects and surfaces in perovskite ferroelectrics. Phys. Stat. Sol. B 236 2 (2003) 253
    • (2003) Phys. Stat. Sol. B , vol.236 , Issue.2 , pp. 253
    • Borstel, G.1    Eglitis, R.I.2    Kotomin, E.A.3    Heifets, E.4
  • 34
    • 11344267527 scopus 로고    scopus 로고
    • Developing pair potentials for simulating radiation damage in complex oxides
    • Thomas B.S., Marks N.A., and Begg B.D. Developing pair potentials for simulating radiation damage in complex oxides. Nucl. Instr. and Meth. B 228 (2005) 288
    • (2005) Nucl. Instr. and Meth. B , vol.228 , pp. 288
    • Thomas, B.S.1    Marks, N.A.2    Begg, B.D.3
  • 35
    • 33846460942 scopus 로고    scopus 로고
    • 3 perovskites: an atomistic simulation study, Phys. Rev. B, in press.
  • 37
    • 0009435874 scopus 로고
    • Conduction in polar crystals. I. Electrolytic conduction in solid salts
    • Mott N.F., and Littleton M.J. Conduction in polar crystals. I. Electrolytic conduction in solid salts. Trans. Faraday Soc. 34 (1938) 485
    • (1938) Trans. Faraday Soc. , vol.34 , pp. 485
    • Mott, N.F.1    Littleton, M.J.2
  • 38
    • 0242341371 scopus 로고    scopus 로고
    • The general utility lattice program (GULP)
    • Gale J.D., and Rohl A.L. The general utility lattice program (GULP). Mol. Sim. 29 5 (2003) 291
    • (2003) Mol. Sim. , vol.29 , Issue.5 , pp. 291
    • Gale, J.D.1    Rohl, A.L.2
  • 39
    • 12844286241 scopus 로고
    • Ab initio molecular dynamics for liquid metals
    • Kresse G., and Hafner J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47 (1993) 558
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 40
    • 27744460065 scopus 로고
    • Ab initio molecular-dynamics simulation of the liquid-metal - amorphous-semiconductor transition in germanium
    • Kresse G., and Hafner J. Ab initio molecular-dynamics simulation of the liquid-metal - amorphous-semiconductor transition in germanium. Phys. Rev. B 49 (1994) 14251
    • (1994) Phys. Rev. B , vol.49 , pp. 14251
    • Kresse, G.1    Hafner, J.2
  • 41
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • Kresse G., and Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp. Mat. Sci. 6 (1996) 15
    • (1996) Comp. Mat. Sci. , vol.6 , pp. 15
    • Kresse, G.1    Furthmüller, J.2
  • 42
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab-initio total-energy calculations using a plane-wave basis set
    • Kresse G., and Furthmüller J. Efficient iterative schemes for ab-initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54 (1996) 11169
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 43
    • 23244460838 scopus 로고
    • Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation for exchange and correlation
    • Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46 (1992) 6671
    • (1992) Phys. Rev. B , vol.46 , pp. 6671
    • Perdew, J.P.1    Chevary, J.A.2    Vosko, S.H.3    Jackson, K.A.4    Pederson, M.R.5    Singh, D.J.6    Fiolhais, C.7
  • 44
    • 0001622167 scopus 로고
    • Erratum: Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation for exchange and correlation
    • Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Erratum: Atoms, molecules, solids and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 48 (1993) 4978
    • (1993) Phys. Rev. B , vol.48 , pp. 4978
    • Perdew, J.P.1    Chevary, J.A.2    Vosko, S.H.3    Jackson, K.A.4    Pederson, M.R.5    Singh, D.J.6    Fiolhais, C.7
  • 46
    • 0011236321 scopus 로고    scopus 로고
    • Projector augmented-wave method
    • Kresse G., and Joubert D. Projector augmented-wave method. Phys. Rev. B 59 (1999) 1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 48
    • 11744251099 scopus 로고
    • Diffusion of point defects in strontium titanate
    • Walters L.C., and Grace R.E. Diffusion of point defects in strontium titanate. J. Phys. Chem. Solids 28 (1967) 245
    • (1967) J. Phys. Chem. Solids , vol.28 , pp. 245
    • Walters, L.C.1    Grace, R.E.2
  • 50
    • 0030175155 scopus 로고    scopus 로고
    • DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package
    • Smith W., and Forester T.R. DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package. J. Molec. Graph 14 (1996) 136
    • (1996) J. Molec. Graph , vol.14 , pp. 136
    • Smith, W.1    Forester, T.R.2
  • 51
    • 27744503138 scopus 로고    scopus 로고
    • Insights into the radiation response of pyrochlores from calculations of threshold displacement events
    • Devanathan R., and Weber W.J. Insights into the radiation response of pyrochlores from calculations of threshold displacement events. J. Appl. Phys. 98 (2005) 086110
    • (2005) J. Appl. Phys. , vol.98 , pp. 086110
    • Devanathan, R.1    Weber, W.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.